3-(Boc-amino)-3-(3-nitrophenyl)propionic acid

Base Information

• Chemical Name: 3-(Boc-amino)-3-(3-nitrophenyl)propionic acid
• CAS No.: 284492-22-4
• Molecular Formula: C14H18N2O6
• Molecular Weight: 310.307
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID30373557
• Mol file: 284492-22-4.mol

Synonyms:284492-22-4;3-(Boc-amino)-3-(3-nitrophenyl)propionic acid;3-N-BOC-3-(3-NITROPHENYL)PROPIONIC ACID;3-((tert-Butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoic acid;3-TERT-BUTOXYCARBONYLAMINO-3-(3-NITRO-PHENYL)-PROPIONIC ACID;3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic Acid;MFCD02090669;3-[(tert-butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid;3-{[(tert-butoxy)carbonyl]amino}-3-(3-nitrophenyl)propanoic acid;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid;SCHEMBL1374453;SCHEMBL14707639;DTXSID30373557;AKOS005102025;AB10690;AC-23535;SY013372;CS-0154458;FT-0698484;FT-0712161;3-(Boc-amino)-3-(3-nitrophenyl)propionicacid;A50435;EN300-718422;8R-0643;Boc-(S)-3-Amino-3-(3-nitro-phenyl)-propionicacid;Boc-(S)-3-Amino-3-(3-nitro-phenyl)-propionic acid;BOC-3-AMINO-3-(3-NITROPHENYL)PROPIONIC ACID;3-(tert-butoxycarbonylamino)-3-(3-nitrophenyl)propanoic acid

Chemical Property of 3-(Boc-amino)-3-(3-nitrophenyl)propionic acid

Chemical Property:

• Vapor Pressure: 3.54E-10mmHg at 25°C
• Boiling Point: 483.9oC at 760 mmHg
• PKA: 4.17±0.10(Predicted)
• Flash Point: 246.5oC
• PSA: 121.45000
• Density: 1.288g/cm3
• LogP: 3.54940
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 310.11648630
• Heavy Atom Count: 22
• Complexity: 426

Purity/Quality:

97% ^*data from raw suppliers

3-(Boc-amino)-3-(3-nitrophenyl)propionicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=CC=C1)[N+](=O)[O-]

Technology Process of 3-(Boc-amino)-3-(3-nitrophenyl)propionic acid

There total 3 articles about 3-(Boc-amino)-3-(3-nitrophenyl)propionic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 80.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-(Amino)-3-(3-nitrophenyl)propionic acid hydrochloride → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; water; for 1.5h;

Reference yield:

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile (58632-95-4) + 3-amino-3-(3-nitro-phenyl)-propionic acid (5678-47-7) → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

With triethylamine; In 1,4-dioxane; water; at 20 ℃; for 3h;

Reference yield:

3-nitro-benzaldehyde (99-61-6) → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium acetate / isopropyl alcohol / 5 h / Reflux

2: N-ethyl-N,N-diisopropylamine / water; 1,4-dioxane / 1.5 h

With ammonium acetate; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; water; isopropyl alcohol;

upstream raw materials:

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

3-amino-3-(3-nitro-phenyl)-propionic acid

3-nitro-benzaldehyde

di-tert-butyl dicarbonate

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